Structure Database (LMSD)

Common Name
methyl 9,12-dihydroxy-13-oxo-10-octadecenoate
Systematic Name
methyl 9,12-dihydroxy-13-oxo-10-octadecenoate
Synonyms
LM ID
LMFA01050149
Formula
C19H34O5
Exact Mass
Calculate m/z
342.240625
Sum Composition
FA 19:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Fatty esters [FA07]
Short fatty esters [FA0710]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Decomposition of linoleic acid hydroperoxides II. Breakdown of Methyl 13-hydroperoxy-cis-9-trans-11-octadecadienoate by Radicals or Copper II Ions,
Z Lebensm Unters Forsch, 1981

String Representations

InChiKey (Click to copy)
ANQDBAGCBZAGCW-CCEZHUSRSA-N
InChi (Click to copy)
InChI=1S/C19H34O5/c1-3-4-8-12-17(21)18(22)15-14-16(20)11-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3/b15-14+
SMILES (Click to copy)
C(=C/C(O)C(=O)CCCCC)\C(O)CCCCCCCC(=O)OC

Other Databases

CHEBI ID
179280
LIPIDBANK ID
DFA8044
PubChem CID
5282973

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 373.29
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.89
Molar Refractivity 95.66

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Created at
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Updated at
7th Jun 2022